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PUBCHEM-ZINC00386541

 MMsINC code: MMs02670238
Type: Neutral
Formula: C13H13NO4
SMILES:   O=C1N(CC(C1)C(O)=O)c1cc(ccc1)C(=O)C
InChI:   InChI=1/C13H13NO4/c1-8(15)9-3-2-4-11(5-9)14-7-10(13(17)18)6-12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.25 g/mol  logS: -1.57633  SlogP: 1.3267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022016  Sterimol/B1: 2.57212  Sterimol/B2: 3.1113  Sterimol/B3: 3.40399
  Sterimol/B4: 5.3367  Sterimol/L: 15.2327 
 
 Surface and Volume Properties
  Accessible surface: 451.3  Positive charged surface: 261.16  Negative charged surface: 190.139  Volume: 225.125
  Hydrophobic surface: 283.634  Hydrophilic surface: 167.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02670239
PUBCHEM-ZINC00386541